tris(2-hexadecoxyethyl) borate

C54H111BO6 — CID 20570243

IUPACtris(2-hexadecoxyethyl) borate
SMILESCCCCCCCCCCCCCCCCOCCOB(OCCOCCCCCCCCCCCCCCCC)OCCOCCCCCCCCCCCCCCCC
InChIInChI=1S/C54H111BO6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-56-49-52-59-55(60-53-50-57-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)61-54-51-58-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-54H2,1-3H3
InChIKeyLJUGPEHCMHDIRE-UHFFFAOYSA-N
MW867.29 g/mol
LogP17.51
Rot. Bonds57

About tris(2-hexadecoxyethyl) borate

tris(2-hexadecoxyethyl) borate (PubChem CID 20570243) has the molecular formula C54H111BO6 and a molecular weight of 867.29 g/mol. Its IUPAC name is tris(2-hexadecoxyethyl) borate.

Molecular Properties

Compound Nametris(2-hexadecoxyethyl) borate
PubChem CID20570243
Molecular FormulaC54H111BO6
Molecular Weight867.29 g/mol
Exact Mass866.85
IUPAC Nametris(2-hexadecoxyethyl) borate
SMILESCCCCCCCCCCCCCCCCOCCOB(OCCOCCCCCCCCCCCCCCCC)OCCOCCCCCCCCCCCCCCCC
InChIInChI=1S/C54H111BO6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-56-49-52-59-55(60-53-50-57-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)61-54-51-58-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-54H2,1-3H3
InChIKeyLJUGPEHCMHDIRE-UHFFFAOYSA-N
XLogP17.51
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds57
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.29
LogP ≤ 517.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

trihexyl borate
CID 21423
1-[2-[2-[2-(2-hexoxyethoxy)ethoxy]ethoxy]ethoxy]octane
CID 86197097
1-[2-[2-[2-[2-(2-pentoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]heptane
CID 150797704
1-[2-(2-tetradecoxyethoxy)ethoxy]tetradecane
CID 10743953
1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hexadecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octadecane
CID 86345710
1-(2-octoxyethoxy)octane
CID 12711862
1-[2-[2-[2-[2-[2-(2-hexoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octane
CID 151767279
1-[2-(2-heptoxyethoxy)ethoxy]heptane
CID 14402381
1-(2-decoxyethoxy)decane
CID 14009354
1-(2-nonoxyethoxy)nonane
CID 87982931
1-decoxydocosane
CID 87077677
1-(7-tetradecoxyheptoxy)tetradecane
CID 139884729

Frequently Asked Questions

What is the IUPAC name of tris(2-hexadecoxyethyl) borate?
The IUPAC name of tris(2-hexadecoxyethyl) borate (CID 20570243) is tris(2-hexadecoxyethyl) borate.
What is the SMILES notation for tris(2-hexadecoxyethyl) borate?
The canonical SMILES for tris(2-hexadecoxyethyl) borate is CCCCCCCCCCCCCCCCOCCOB(OCCOCCCCCCCCCCCCCCCC)OCCOCCCCCCCCCCCCCCCC.
What is the InChIKey of tris(2-hexadecoxyethyl) borate?
The InChIKey is LJUGPEHCMHDIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H111BO6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-56-49-52-59-55(60-53-50-57-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)61-54-51-58-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-54H2,1-3H3.
What are the key properties of tris(2-hexadecoxyethyl) borate?
tris(2-hexadecoxyethyl) borate has a molecular weight of 867.29 g/mol, XLogP of 17.51, 57 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-hexadecoxyethyl) borate is sourced from PubChem (CID 20570243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).